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Compile Data Set for Download or QSAR

Found 246 hits with Last Name = 'adams' and Initial = 'nd'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Aurora kinase B


(Homo sapiens (Human))
BDBM50315769
PNG
(3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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0.380n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of human Aurora B ATP binding site by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50315769
PNG
(3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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0.380n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of Aurora B ATP binding site


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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0.600n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Aurora-C


(Homo sapiens (human))
BDBM50315769
PNG
(3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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1.5n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of human Aurora C ATP binding site


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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1.80n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of Aurora B ATP binding site


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kinesin-like protein 1


(Homo sapiens)
BDBM50220180
PNG
(CHEMBL243669 | N-[3-fluoro-4'-(trifluoromethyl)-4-...)
Show SMILES NS(=O)(=O)Nc1ccc(cc1F)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C13H10F4N2O2S/c14-11-7-9(3-6-12(11)19-22(18,20)21)8-1-4-10(5-2-8)13(15,16)17/h1-7,19H,(H2,18,20,21)
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3.5n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human KSP motor domain by ATPase assay


J Med Chem 50: 4939-52 (2007)


Article DOI: 10.1021/jm070435y
BindingDB Entry DOI: 10.7270/Q29023H4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-C


(Homo sapiens (human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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4.60n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of Aurora C ATP binding site


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens)
BDBM50220182
PNG
(CHEMBL390629 | N-[4'-(trifluoromethyl)-4-biphenyly...)
Show SMILES NS(=O)(=O)Nc1ccc(cc1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C13H11F3N2O2S/c14-13(15,16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)18-21(17,19)20/h1-8,18H,(H2,17,19,20)
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6.20n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human KSP motor domain by ATPase assay


J Med Chem 50: 4939-52 (2007)


Article DOI: 10.1021/jm070435y
BindingDB Entry DOI: 10.7270/Q29023H4
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens)
BDBM50220169
PNG
(CHEMBL244933 | N-[4'-(trifluoromethyl)-4-biphenyly...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C14H12F3NO2S/c1-21(19,20)18-13-8-4-11(5-9-13)10-2-6-12(7-3-10)14(15,16)17/h2-9,18H,1H3
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120n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human KSP motor domain by ATPase assay


J Med Chem 50: 4939-52 (2007)


Article DOI: 10.1021/jm070435y
BindingDB Entry DOI: 10.7270/Q29023H4
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50315769
PNG
(3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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490n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of human Aurora A ATP binding site


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50315769
PNG
(3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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492n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50241089
PNG
(2-(ethyl(3-(4-(5-(2-(3-fluorophenylamino)-2-oxoeth...)
Show SMILES CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2c1)CCOP(O)(O)=O
Show InChI InChI=1S/C26H31FN7O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(35)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17H,2,4,9-12,15H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32,33)
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n/an/a<1n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of Aurora B ATP binding site


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50316497
PNG
(CHEMBL1097106 | N-{4-[1-(2,3-Dihydroxypropyl)-4-(1...)
Show SMILES OCC(O)Cn1cc(c(n1)-c1ccc(NC(=O)Nc2ccccc2)cc1)-c1ccnc2[nH]ccc12
Show InChI InChI=1S/C26H24N6O3/c33-16-20(34)14-32-15-23(21-10-12-27-25-22(21)11-13-28-25)24(31-32)17-6-8-19(9-7-17)30-26(35)29-18-4-2-1-3-5-18/h1-13,15,20,33-34H,14,16H2,(H,27,28)(H2,29,30,35)
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n/an/a 1n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50316473
PNG
(4-[3-(4-N-Ethylcarbamylaminophenyl)-1-ethyl-1H-pyr...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nn(CC)cc1-c1ccnc2[nH]c(cc12)-c1cccc(CN2CCCC2)c1
Show InChI InChI=1S/C32H35N7O/c1-3-33-32(40)35-25-12-10-23(11-13-25)30-28(21-39(4-2)37-30)26-14-15-34-31-27(26)19-29(36-31)24-9-7-8-22(18-24)20-38-16-5-6-17-38/h7-15,18-19,21H,3-6,16-17,20H2,1-2H3,(H,34,36)(H2,33,35,40)
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n/an/a 1.40n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50316475
PNG
(CHEMBL1097191 | N-Ethyl-N'-[4-(1-ethyl-4-{2-[4-(1-...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nn(CC)cc1-c1ccnc2[nH]c(cc12)-c1ccc(CN2CCCC2)cc1
Show InChI InChI=1S/C32H35N7O/c1-3-33-32(40)35-25-13-11-24(12-14-25)30-28(21-39(4-2)37-30)26-15-16-34-31-27(26)19-29(36-31)23-9-7-22(8-10-23)20-38-17-5-6-18-38/h7-16,19,21H,3-6,17-18,20H2,1-2H3,(H,34,36)(H2,33,35,40)
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n/an/a 1.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50316471
PNG
(4-[3-(4-N-Ethylcarbamylaminophenyl)-1-ethyl-1H-pyr...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nn(CC)cc1-c1ccnc2[nH]c(cc12)-c1ccc(CN(C)C)cc1
Show InChI InChI=1S/C30H33N7O/c1-5-31-30(38)33-23-13-11-22(12-14-23)28-26(19-37(6-2)35-28)24-15-16-32-29-25(24)17-27(34-29)21-9-7-20(8-10-21)18-36(3)4/h7-17,19H,5-6,18H2,1-4H3,(H,32,34)(H2,31,33,38)
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n/an/a 1.70n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50316492
PNG
(1-(4-(1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)Nc2ccccc2)cc1)-c1ccnc2[nH]ccc12
Show InChI InChI=1S/C25H22N6O/c1-2-31-16-22(20-12-14-26-24-21(20)13-15-27-24)23(30-31)17-8-10-19(11-9-17)29-25(32)28-18-6-4-3-5-7-18/h3-16H,2H2,1H3,(H,26,27)(H2,28,29,32)
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n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50316498
PNG
(CHEMBL1097454 | N-{4-[1-(3-Hydroxypropyl)-4-(1H-py...)
Show SMILES OCCCn1cc(c(n1)-c1ccc(NC(=O)Nc2ccccc2)cc1)-c1ccnc2[nH]ccc12
Show InChI InChI=1S/C26H24N6O2/c33-16-4-15-32-17-23(21-11-13-27-25-22(21)12-14-28-25)24(31-32)18-7-9-20(10-8-18)30-26(34)29-19-5-2-1-3-6-19/h1-3,5-14,17,33H,4,15-16H2,(H,27,28)(H2,29,30,34)
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n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (human))
BDBM50091691
PNG
(CHEMBL3582356)
Show SMILES Cc1nnc(NS(=O)(=O)c2ccc(NCc3cc(cc(c3)-c3ccc4OCCOc4c3)C(O)=O)cc2)s1
Show InChI InChI=1S/C25H22N4O6S2/c1-15-27-28-25(36-15)29-37(32,33)21-5-3-20(4-6-21)26-14-16-10-18(12-19(11-16)24(30)31)17-2-7-22-23(13-17)35-9-8-34-22/h2-7,10-13,26H,8-9,14H2,1H3,(H,28,29)(H,30,31)
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n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50316474
PNG
(4-[3-(4-N,N-Dimethylcarbamylaminophenyl)-1-ethyl-1...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN2CCCC2)c1
Show InChI InChI=1S/C32H35N7O/c1-4-39-21-28(30(36-39)23-10-12-25(13-11-23)34-32(40)37(2)3)26-14-15-33-31-27(26)19-29(35-31)24-9-7-8-22(18-24)20-38-16-5-6-17-38/h7-15,18-19,21H,4-6,16-17,20H2,1-3H3,(H,33,35)(H,34,40)
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n/an/a 2.10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (human))
BDBM50091689
PNG
(CHEMBL3582354)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(O)=O
Show InChI InChI=1S/C23H21N5O5S2/c1-14-26-27-23(34-14)28-35(31,32)20-6-4-19(5-7-20)24-12-15-9-17(11-18(10-15)22(29)30)16-3-8-21(33-2)25-13-16/h3-11,13,24H,12H2,1-2H3,(H,27,28)(H,29,30)
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n/an/a 2.60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase 1 mutant (R132G)


(Homo sapiens (Human))
BDBM195601
PNG
(GSK321)
Show SMILES C[C@H](O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c3[C@H](C)CN(Cc23)C(=O)c2ccc[nH]2)c1
Show InChI InChI=1S/C28H28FN5O3/c1-17-14-33(28(37)24-7-4-12-30-24)16-23-25(27(36)31-22-6-3-5-20(13-22)18(2)35)32-34(26(17)23)15-19-8-10-21(29)11-9-19/h3-13,17-18,30,35H,14-16H2,1-2H3,(H,31,36)/t17-,18+/m1/s1
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n/an/a 2.90n/an/an/an/an/an/a



Albert Einstein College of Medicine



Assay Description
RapidFire-MS/MS measurements of mutant IDH1 and IDH2 reactions were conducted at room temperature in 384-well Greiner polypropylene microtiter plates...


Nat Chem Biol 11: 878-86 (2015)


Article DOI: 10.1038/nchembio.1930
BindingDB Entry DOI: 10.7270/Q2RR1X2G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase B


(Homo sapiens (Human))
BDBM50316496
PNG
(CHEMBL1099010 | N-{4-[1-(2-Hydroxyethyl)-4-(1H-pyr...)
Show SMILES OCCn1cc(c(n1)-c1ccc(NC(=O)Nc2ccccc2)cc1)-c1ccnc2[nH]ccc12
Show InChI InChI=1S/C25H22N6O2/c32-15-14-31-16-22(20-10-12-26-24-21(20)11-13-27-24)23(30-31)17-6-8-19(9-7-17)29-25(33)28-18-4-2-1-3-5-18/h1-13,16,32H,14-15H2,(H,26,27)(H2,28,29,33)
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n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50316470
PNG
(4-[3-(4-N-Ethylcarbamylaminophenyl)-1-ethyl-1H-pyr...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nn(CC)cc1-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-5-31-30(38)33-23-12-10-21(11-13-23)28-26(19-37(6-2)35-28)24-14-15-32-29-25(24)17-27(34-29)22-9-7-8-20(16-22)18-36(3)4/h7-17,19H,5-6,18H2,1-4H3,(H,32,34)(H2,31,33,38)
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n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Fatty acid synthase (FAS)


(Homo sapiens (Human))
BDBM128366
PNG
(US8802864, 132)
Show SMILES Fc1cc(ccc1-n1c(C[C@@H]2CCN(C2)C(=O)C2CC2)n[nH]c1=O)-c1ccc2cnccc2c1
Show InChI InChI=1S/C26H24FN5O2/c27-22-13-19(18-3-4-21-14-28-9-7-20(21)12-18)5-6-23(22)32-24(29-30-26(32)34)11-16-8-10-31(15-16)25(33)17-1-2-17/h3-7,9,12-14,16-17H,1-2,8,10-11,15H2,(H,30,34)/t16-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline LLC

US Patent


Assay Description
Assay #1:Inhibition of FAS activity can be measured based on the detection of residual NADPH substrate after the FAS assay is quenched. This assay is...


US Patent US8802864 (2014)


BindingDB Entry DOI: 10.7270/Q2N58K26
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50316472
PNG
(4-[3-(4-N,N-Dimethylcarbamylaminophenyl)-1-ethyl-1...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1ccc(CN(C)C)cc1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)22-11-13-23(14-12-22)32-30(38)36(4)5)24-15-16-31-29-25(24)17-27(33-29)21-9-7-20(8-10-21)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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n/an/a 3.60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
IDH1 R132C


(Homo sapiens (human))
BDBM195601
PNG
(GSK321)
Show SMILES C[C@H](O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c3[C@H](C)CN(Cc23)C(=O)c2ccc[nH]2)c1
Show InChI InChI=1S/C28H28FN5O3/c1-17-14-33(28(37)24-7-4-12-30-24)16-23-25(27(36)31-22-6-3-5-20(13-22)18(2)35)32-34(26(17)23)15-19-8-10-21(29)11-9-19/h3-13,17-18,30,35H,14-16H2,1-2H3,(H,31,36)/t17-,18+/m1/s1
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n/an/a 3.80n/an/an/an/an/an/a



Albert Einstein College of Medicine



Assay Description
RapidFire-MS/MS measurements of mutant IDH1 and IDH2 reactions were conducted at room temperature in 384-well Greiner polypropylene microtiter plates...


Nat Chem Biol 11: 878-86 (2015)


Article DOI: 10.1038/nchembio.1930
BindingDB Entry DOI: 10.7270/Q2RR1X2G
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (human))
BDBM50091692
PNG
(CHEMBL3582357)
Show SMILES Cc1nnc(NS(=O)(=O)c2ccc(NCc3cc(cc(c3)-c3ccc4OCOc4c3)C(O)=O)cc2)s1
Show InChI InChI=1S/C24H20N4O6S2/c1-14-26-27-24(35-14)28-36(31,32)20-5-3-19(4-6-20)25-12-15-8-17(10-18(9-15)23(29)30)16-2-7-21-22(11-16)34-13-33-21/h2-11,25H,12-13H2,1H3,(H,27,28)(H,29,30)
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n/an/a 4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM31093
PNG
(4-[[7-[2,6-bis(fluoranyl)phenyl]-9-chloranyl-5H-py...)
Show SMILES OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1
Show InChI InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)
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n/an/a 4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (human))
BDBM50091696
PNG
(CHEMBL3582351)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCC(C)C
Show InChI InChI=1S/C28H32N6O4S2/c1-18(2)11-12-29-27(35)23-14-20(13-22(15-23)21-5-10-26(38-4)31-17-21)16-30-24-6-8-25(9-7-24)40(36,37)34-28-33-32-19(3)39-28/h5-10,13-15,17-18,30H,11-12,16H2,1-4H3,(H,29,35)(H,33,34)
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n/an/a 4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (human))
BDBM50091695
PNG
(CHEMBL3582350)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCc1ccccc1F
Show InChI InChI=1S/C31H29FN6O4S2/c1-20-36-37-31(43-20)38-44(40,41)27-10-8-26(9-11-27)34-18-21-15-24(23-7-12-29(42-2)35-19-23)17-25(16-21)30(39)33-14-13-22-5-3-4-6-28(22)32/h3-12,15-17,19,34H,13-14,18H2,1-2H3,(H,33,39)(H,37,38)
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n/an/a 4.40n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50316476
PNG
(CHEMBL1097521 | N'-[4-(1-Ethyl-4-{2-[4-(1-pyrrolid...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1ccc(CN2CCCC2)cc1
Show InChI InChI=1S/C32H35N7O/c1-4-39-21-28(30(36-39)24-11-13-25(14-12-24)34-32(40)37(2)3)26-15-16-33-31-27(26)19-29(35-31)23-9-7-22(8-10-23)20-38-17-5-6-18-38/h7-16,19,21H,4-6,17-18,20H2,1-3H3,(H,33,35)(H,34,40)
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n/an/a 4.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (human))
BDBM195601
PNG
(GSK321)
Show SMILES C[C@H](O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c3[C@H](C)CN(Cc23)C(=O)c2ccc[nH]2)c1
Show InChI InChI=1S/C28H28FN5O3/c1-17-14-33(28(37)24-7-4-12-30-24)16-23-25(27(36)31-22-6-3-5-20(13-22)18(2)35)32-34(26(17)23)15-19-8-10-21(29)11-9-19/h3-13,17-18,30,35H,14-16H2,1-2H3,(H,31,36)/t17-,18+/m1/s1
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n/an/a 4.60n/an/an/an/an/an/a



Albert Einstein College of Medicine



Assay Description
RapidFire-MS/MS measurements of mutant IDH1 and IDH2 reactions were conducted at room temperature in 384-well Greiner polypropylene microtiter plates...


Nat Chem Biol 11: 878-86 (2015)


Article DOI: 10.1038/nchembio.1930
BindingDB Entry DOI: 10.7270/Q2RR1X2G
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50316478
PNG
(4-[3-(4-N,N-Dimethylcarbamylaminophenyl)-1-ethyl-1...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN2CCOCC2)c1
Show InChI InChI=1S/C32H35N7O2/c1-4-39-21-28(30(36-39)23-8-10-25(11-9-23)34-32(40)37(2)3)26-12-13-33-31-27(26)19-29(35-31)24-7-5-6-22(18-24)20-38-14-16-41-17-15-38/h5-13,18-19,21H,4,14-17,20H2,1-3H3,(H,33,35)(H,34,40)
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n/an/a 4.70n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50316479
PNG
((4-[3-(4-N-Ethylcarbamylaminophenyl)-1-ethyl-1H-py...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nn(CC)cc1-c1ccnc2[nH]c(cc12)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C32H35N7O2/c1-3-33-32(40)35-25-11-9-24(10-12-25)30-28(21-39(4-2)37-30)26-13-14-34-31-27(26)19-29(36-31)23-7-5-22(6-8-23)20-38-15-17-41-18-16-38/h5-14,19,21H,3-4,15-18,20H2,1-2H3,(H,34,36)(H2,33,35,40)
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n/an/a 4.70n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens)
BDBM50220180
PNG
(CHEMBL243669 | N-[3-fluoro-4'-(trifluoromethyl)-4-...)
Show SMILES NS(=O)(=O)Nc1ccc(cc1F)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C13H10F4N2O2S/c14-11-7-9(3-6-12(11)19-22(18,20)21)8-1-4-10(5-2-8)13(15,16)17/h1-7,19H,(H2,18,20,21)
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human KSP motor domain by ATPase assay


J Med Chem 50: 4939-52 (2007)


Article DOI: 10.1021/jm070435y
BindingDB Entry DOI: 10.7270/Q29023H4
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50316477
PNG
(4-[3-(4-N-Ethylcarbamylaminophenyl)-1-ethyl-1H-pyr...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nn(CC)cc1-c1ccnc2[nH]c(cc12)-c1cccc(CN2CCOCC2)c1
Show InChI InChI=1S/C32H35N7O2/c1-3-33-32(40)35-25-10-8-23(9-11-25)30-28(21-39(4-2)37-30)26-12-13-34-31-27(26)19-29(36-31)24-7-5-6-22(18-24)20-38-14-16-41-17-15-38/h5-13,18-19,21H,3-4,14-17,20H2,1-2H3,(H,34,36)(H2,33,35,40)
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50316481
PNG
(4-[1-Ethyl-3-(4-{[(phenylamino)carbonyl]amino}phen...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)Nc2ccccc2)cc1)-c1ccnc2[nH]c(cc12)C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C32H34N8O3/c1-2-40-21-27(29(38-40)22-8-10-24(11-9-22)36-32(42)35-23-6-4-3-5-7-23)25-12-13-33-30-26(25)20-28(37-30)31(41)34-14-15-39-16-18-43-19-17-39/h3-13,20-21H,2,14-19H2,1H3,(H,33,37)(H,34,41)(H2,35,36,42)
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50316483
PNG
(4-[1-Ethyl-3-(4-{[(phenylamino)carbonyl]amino}phen...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)Nc2ccccc2)cc1)-c1ccnc2[nH]c(cc12)C(=O)NCCN1CCN(C)CC1
Show InChI InChI=1S/C33H37N9O2/c1-3-42-22-28(30(39-42)23-9-11-25(12-10-23)37-33(44)36-24-7-5-4-6-8-24)26-13-14-34-31-27(26)21-29(38-31)32(43)35-15-16-41-19-17-40(2)18-20-41/h4-14,21-22H,3,15-20H2,1-2H3,(H,34,38)(H,35,43)(H2,36,37,44)
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50315769
PNG
(3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Fatty acid synthase (FAS)


(Homo sapiens (Human))
BDBM128362
PNG
(US8802864, 42)
Show SMILES Cc1cc(ccc1-n1c(C[C@@H]2CCN(C2)C(=O)C2CC2)n[nH]c1=O)-c1ccc2cc[nH]c2c1
Show InChI InChI=1S/C26H27N5O2/c1-16-12-20(21-5-2-18-8-10-27-22(18)14-21)6-7-23(16)31-24(28-29-26(31)33)13-17-9-11-30(15-17)25(32)19-3-4-19/h2,5-8,10,12,14,17,19,27H,3-4,9,11,13,15H2,1H3,(H,29,33)/t17-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline LLC

US Patent


Assay Description
Assay #1:Inhibition of FAS activity can be measured based on the detection of residual NADPH substrate after the FAS assay is quenched. This assay is...


US Patent US8802864 (2014)


BindingDB Entry DOI: 10.7270/Q2N58K26
More data for this
Ligand-Target Pair
Fatty acid synthase (FAS)


(Homo sapiens (Human))
BDBM128359
PNG
(US8802864, 14)
Show SMILES O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(cc2)-c2ccc3ccoc3c2)C1
Show InChI InChI=1S/C25H24N4O3/c30-24(19-2-3-19)28-11-9-16(15-28)13-23-26-27-25(31)29(23)21-7-5-17(6-8-21)20-4-1-18-10-12-32-22(18)14-20/h1,4-8,10,12,14,16,19H,2-3,9,11,13,15H2,(H,27,31)/t16-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



GlaxoSmithKline LLC

US Patent


Assay Description
Assay #1:Inhibition of FAS activity can be measured based on the detection of residual NADPH substrate after the FAS assay is quenched. This assay is...


US Patent US8802864 (2014)


BindingDB Entry DOI: 10.7270/Q2N58K26
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-C


(Homo sapiens (human))
BDBM50315769
PNG
(3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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n/an/a 6.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of Aurora C ATP binding site


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (human))
BDBM50091695
PNG
(CHEMBL3582350)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCc1ccccc1F
Show InChI InChI=1S/C31H29FN6O4S2/c1-20-36-37-31(43-20)38-44(40,41)27-10-8-26(9-11-27)34-18-21-15-24(23-7-12-29(42-2)35-19-23)17-25(16-21)30(39)33-14-13-22-5-3-4-6-28(22)32/h3-12,15-17,19,34H,13-14,18H2,1-2H3,(H,33,39)(H,37,38)
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n/an/a 6.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of wild type his-tagged PI3Kalpha (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50316482
PNG
(4-[1-Ethyl-3-(4-{[(phenylamino)carbonyl]amino}phen...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)Nc2ccccc2)cc1)-c1ccnc2[nH]c(cc12)C(=O)NCCCN1CCN(C)CC1
Show InChI InChI=1S/C34H39N9O2/c1-3-43-23-29(31(40-43)24-10-12-26(13-11-24)38-34(45)37-25-8-5-4-6-9-25)27-14-16-35-32-28(27)22-30(39-32)33(44)36-15-7-17-42-20-18-41(2)19-21-42/h4-6,8-14,16,22-23H,3,7,15,17-21H2,1-2H3,(H,35,39)(H,36,44)(H2,37,38,45)
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n/an/a 8n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50316480
PNG
(4-[3-(4-N,N-Dimethylcarbamylaminophenyl)-1-ethyl-1...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C32H35N7O2/c1-4-39-21-28(30(36-39)24-9-11-25(12-10-24)34-32(40)37(2)3)26-13-14-33-31-27(26)19-29(35-31)23-7-5-22(6-8-23)20-38-15-17-41-18-16-38/h5-14,19,21H,4,15-18,20H2,1-3H3,(H,33,35)(H,34,40)
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n/an/a 8.10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (human))
BDBM50091689
PNG
(CHEMBL3582354)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(O)=O
Show InChI InChI=1S/C23H21N5O5S2/c1-14-26-27-23(34-14)28-35(31,32)20-6-4-19(5-7-20)24-12-15-9-17(11-18(10-15)22(29)30)16-3-8-21(33-2)25-13-16/h3-11,13,24H,12H2,1-2H3,(H,27,28)(H,29,30)
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n/an/a 8.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha H1047R mutant (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (human))
BDBM50091696
PNG
(CHEMBL3582351)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCC(C)C
Show InChI InChI=1S/C28H32N6O4S2/c1-18(2)11-12-29-27(35)23-14-20(13-22(15-23)21-5-10-26(38-4)31-17-21)16-30-24-6-8-25(9-7-24)40(36,37)34-28-33-32-19(3)39-28/h5-10,13-15,17-18,30H,11-12,16H2,1-4H3,(H,29,35)(H,33,34)
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n/an/a 9.60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of wild type his-tagged PI3Kalpha (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
Fatty acid synthase (FAS)


(Homo sapiens (Human))
BDBM119133
PNG
((S)-4-(4-(Benzofuran-5-yl)phenyl)-3-((1-(cycloprop...)
Show SMILES O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(cc2)-c2ccc3occc3c2)C1
Show InChI InChI=1S/C25H24N4O3/c30-24(18-1-2-18)28-11-9-16(15-28)13-23-26-27-25(31)29(23)21-6-3-17(4-7-21)19-5-8-22-20(14-19)10-12-32-22/h3-8,10,12,14,16,18H,1-2,9,11,13,15H2,(H,27,31)/t16-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline LLC

US Patent


Assay Description
Assay #1:Inhibition of FAS activity can be measured based on the detection of residual NADPH substrate after the FAS assay is quenched. This assay is...


US Patent US8802864 (2014)


BindingDB Entry DOI: 10.7270/Q2N58K26
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (human))
BDBM50091695
PNG
(CHEMBL3582350)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCc1ccccc1F
Show InChI InChI=1S/C31H29FN6O4S2/c1-20-36-37-31(43-20)38-44(40,41)27-10-8-26(9-11-27)34-18-21-15-24(23-7-12-29(42-2)35-19-23)17-25(16-21)30(39)33-14-13-22-5-3-4-6-28(22)32/h3-12,15-17,19,34H,13-14,18H2,1-2H3,(H,33,39)(H,37,38)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
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